GENERAL INFO

Title: /OPTFREQ A5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/697
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 15 H 17 N 1 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1185.18156493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7419 4.2759 -1.7213 5.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8747 -128.9834 -115.4623 7.1661 0.5938 5.0370

JOB |

Energies

Energy Value Units
SCF Done: -1185.18156493 Eh
Zero-point correction 0.289925 Eh
Thermal correction to Energy 0.308036 Eh
Thermal correction to Enthalpy 0.308981 Eh
Thermal correction to Gibbs Free Energy 0.241330 Eh
Sum of electronic and zero-point Energies -1184.891640 Eh
Sum of electronic and thermal Energies -1184.873529 Eh
Sum of electronic and thermal Enthalpies -1184.872584 Eh
Sum of electronic and thermal Free Energies -1184.940235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7419 4.2760 -1.7213 5.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8745 -128.9834 -115.4623 7.1661 0.5937 5.0370

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